8,9-dimethyl-2-oxa-6-thiaspiro[4.5]dec-8-en-1-one

C10H14O2S — CID 10608028

IUPAC8,9-dimethyl-2-oxa-6-thiaspiro[4.5]dec-8-en-1-one
SMILESCC1=C(C)CC2(CCOC2=O)SC1
InChIInChI=1S/C10H14O2S/c1-7-5-10(13-6-8(7)2)3-4-12-9(10)11/h3-6H2,1-2H3
InChIKeyLBZDHLVHRXNBAW-UHFFFAOYSA-N
MW198.29 g/mol
LogP2.15
Rot. Bonds

About 8,9-dimethyl-2-oxa-6-thiaspiro[4.5]dec-8-en-1-one

8,9-dimethyl-2-oxa-6-thiaspiro[4.5]dec-8-en-1-one (PubChem CID 10608028) has the molecular formula C10H14O2S and a molecular weight of 198.29 g/mol. Its IUPAC name is 8,9-dimethyl-2-oxa-6-thiaspiro[4.5]dec-8-en-1-one.

Molecular Properties

Compound Name8,9-dimethyl-2-oxa-6-thiaspiro[4.5]dec-8-en-1-one
PubChem CID10608028
Molecular FormulaC10H14O2S
Molecular Weight198.29 g/mol
Exact Mass198.07
IUPAC Name8,9-dimethyl-2-oxa-6-thiaspiro[4.5]dec-8-en-1-one
SMILESCC1=C(C)CC2(CCOC2=O)SC1
InChIInChI=1S/C10H14O2S/c1-7-5-10(13-6-8(7)2)3-4-12-9(10)11/h3-6H2,1-2H3
InChIKeyLBZDHLVHRXNBAW-UHFFFAOYSA-N
XLogP2.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-(2,4,5-trimethyl-3,6-dihydrothiopyran-2-yl)acetate
CID 24977815
Ethyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 13122696
ethyl (1R,3R,4S)-2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 13122698
methyl (3S)-4,5-dimethyl-2-propan-2-yl-2,3-dihydrothiophene-3-carboxylate
CID 134932526
(3R,4R,5S,6R)-3,4,8,9-tetramethyl-6-oxo-2-oxa-6lambda4-thiaspiro[4.5]dec-8-en-1-one
CID 155811811
Ethyl 3,4-dimethyl-6-prop-1-en-2-yl-2,5-dihydrothiopyran-6-carboxylate
CID 11160808
Ethyl 3,4,6-trimethyl-2,5-dihydrothiopyran-6-carboxylate
CID 15082637
2-(2-Methyl-5-propan-2-ylidenethiolan-2-yl)ethyl acetate
CID 118447610
Ethyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 139998299
Propyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 139998427
Hexyl 7-thiabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 139998481
4-Ethylsulfanyl-4-(4-methylpent-3-enyl)oxolan-2-one
CID 164606313

Frequently Asked Questions

What is the IUPAC name of 8,9-dimethyl-2-oxa-6-thiaspiro[4.5]dec-8-en-1-one?
The IUPAC name of 8,9-dimethyl-2-oxa-6-thiaspiro[4.5]dec-8-en-1-one (CID 10608028) is 8,9-dimethyl-2-oxa-6-thiaspiro[4.5]dec-8-en-1-one.
What is the SMILES notation for 8,9-dimethyl-2-oxa-6-thiaspiro[4.5]dec-8-en-1-one?
The canonical SMILES for 8,9-dimethyl-2-oxa-6-thiaspiro[4.5]dec-8-en-1-one is CC1=C(C)CC2(CCOC2=O)SC1.
What is the InChIKey of 8,9-dimethyl-2-oxa-6-thiaspiro[4.5]dec-8-en-1-one?
The InChIKey is LBZDHLVHRXNBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2S/c1-7-5-10(13-6-8(7)2)3-4-12-9(10)11/h3-6H2,1-2H3.
What are the key properties of 8,9-dimethyl-2-oxa-6-thiaspiro[4.5]dec-8-en-1-one?
8,9-dimethyl-2-oxa-6-thiaspiro[4.5]dec-8-en-1-one has a molecular weight of 198.29 g/mol, XLogP of 2.15, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dimethyl-2-oxa-6-thiaspiro[4.5]dec-8-en-1-one is sourced from PubChem (CID 10608028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).